REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hdp_1_A DATA FIRST_RESID -5 DATA SEQUENCE SHMSLXXKVH HIGYAVKNID SALKKFKRLG YVEESEVVRD EVRKVYIQFV DATA SEQUENCE INGGYRVELV APDGEDSPIN KTIKKGSTPY HICYEVEDIQ KSIEEMSQIG DATA SEQUENCE YTLFKKAEIA PAIDNRKVAF LFSTDIGLIE LLEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 S HA 0.000 nan 4.470 nan 0.000 0.327 -5 S C 0.000 174.754 174.600 0.257 0.000 1.055 -5 S CA 0.000 58.272 58.200 0.120 0.000 1.107 -5 S CB 0.000 63.255 63.200 0.091 0.000 0.593 -4 H N -0.211 118.853 119.070 -0.009 0.000 3.863 -4 H HA -0.149 4.182 4.556 -0.375 0.000 0.160 -4 H C 0.069 175.390 175.328 -0.012 0.000 0.870 -4 H CA 1.634 57.676 56.048 -0.010 0.000 1.247 -4 H CB -1.149 28.608 29.762 -0.008 0.000 0.921 -4 H HN 0.422 nan 8.280 nan 0.000 0.421 -3 M N 1.956 121.356 119.600 -0.335 0.000 3.404 -3 M HA 0.298 4.553 4.480 -0.375 0.000 0.398 -3 M C -0.279 175.921 176.300 -0.167 0.000 1.599 -3 M CA 0.444 55.553 55.300 -0.319 0.000 0.696 -3 M CB 1.045 33.366 32.600 -0.465 0.000 1.427 -3 M HN 0.428 nan 8.290 nan 0.000 0.502 -2 S N 0.424 116.063 115.700 -0.102 0.000 2.473 -2 S HA 0.794 5.039 4.470 -0.375 0.000 0.307 -2 S C -0.122 174.448 174.600 -0.051 0.000 1.094 -2 S CA -0.829 57.326 58.200 -0.075 0.000 1.070 -2 S CB 2.037 65.209 63.200 -0.046 0.000 1.019 -2 S HN 0.434 nan 8.310 nan 0.000 0.480 3 V N 3.927 123.875 119.914 0.057 0.000 2.614 3 V HA 0.112 4.007 4.120 -0.375 0.000 0.291 3 V C 1.606 177.649 176.094 -0.085 0.000 1.049 3 V CA -0.010 62.231 62.300 -0.097 0.000 1.038 3 V CB 1.007 32.734 31.823 -0.159 0.000 0.980 3 V HN 0.764 nan 8.190 nan 0.000 0.481 4 H N 4.639 123.583 119.070 -0.211 0.000 2.439 4 H HA 0.192 4.534 4.556 -0.357 0.000 0.299 4 H C 0.423 175.745 175.328 -0.011 0.000 1.033 4 H CA 1.053 57.036 56.048 -0.108 0.000 1.348 4 H CB 0.742 30.456 29.762 -0.080 0.000 1.449 4 H HN 0.885 nan 8.280 nan 0.000 0.544 5 H N -1.719 117.326 119.070 -0.043 0.000 2.950 5 H HA 0.212 4.539 4.556 -0.381 0.000 0.307 5 H C -1.441 173.869 175.328 -0.030 0.000 1.403 5 H CA -0.898 55.147 56.048 -0.005 0.000 1.145 5 H CB 0.650 30.526 29.762 0.189 0.000 1.844 5 H HN -0.068 nan 8.280 nan 0.000 0.515 6 I N 1.933 122.616 120.570 0.188 0.000 2.330 6 I HA 0.264 4.209 4.170 -0.375 0.000 0.289 6 I C 1.131 177.270 176.117 0.037 0.000 1.001 6 I CA -0.041 61.291 61.300 0.053 0.000 1.193 6 I CB 0.821 38.915 38.000 0.157 0.000 1.345 6 I HN 0.771 nan 8.210 nan 0.000 0.461 7 G N 5.938 114.475 108.800 -0.440 0.000 2.378 7 G HA2 0.214 3.949 3.960 -0.375 0.000 0.255 7 G HA3 0.214 3.949 3.960 -0.375 0.000 0.255 7 G C -1.286 173.492 174.900 -0.203 0.000 1.270 7 G CA -0.025 44.632 45.100 -0.739 0.000 0.876 7 G HN 0.586 nan 8.290 nan 0.000 0.521 8 Y N 2.065 122.373 120.300 0.012 0.000 2.349 8 Y HA 0.493 4.815 4.550 -0.381 0.000 0.324 8 Y C 0.283 176.303 175.900 0.200 0.000 1.005 8 Y CA -0.882 57.303 58.100 0.141 0.000 1.240 8 Y CB 1.510 39.964 38.460 -0.010 0.000 1.117 8 Y HN 0.788 nan 8.280 nan 0.000 0.463 9 A N 5.298 128.310 122.820 0.320 0.000 2.354 9 A HA 0.607 4.702 4.320 -0.375 0.000 0.281 9 A C -0.622 177.074 177.584 0.187 0.000 1.174 9 A CA -0.170 51.934 52.037 0.110 0.000 0.828 9 A CB -0.182 18.663 19.000 -0.257 0.000 1.099 9 A HN 0.754 nan 8.150 nan 0.000 0.516 10 V N 0.980 120.989 119.914 0.159 0.000 3.074 10 V HA 0.604 4.499 4.120 -0.375 0.000 0.314 10 V C 0.788 176.931 176.094 0.082 0.000 1.117 10 V CA -0.449 61.943 62.300 0.153 0.000 1.014 10 V CB 1.847 33.758 31.823 0.146 0.000 1.057 10 V HN 0.967 nan 8.190 nan 0.000 0.438 11 K N 0.853 121.295 120.400 0.070 0.000 2.243 11 K HA 0.169 4.265 4.320 -0.375 0.000 0.201 11 K C 0.482 177.108 176.600 0.044 0.000 1.051 11 K CA 0.875 57.191 56.287 0.048 0.000 0.970 11 K CB 0.154 32.676 32.500 0.037 0.000 0.755 11 K HN 0.720 nan 8.250 nan 0.000 0.465 12 N N 0.651 119.373 118.700 0.036 0.000 2.503 12 N HA 0.072 4.588 4.740 -0.375 0.000 0.287 12 N C 0.474 175.979 175.510 -0.009 0.000 1.096 12 N CA -0.352 52.703 53.050 0.009 0.000 0.936 12 N CB 1.557 40.041 38.487 -0.005 0.000 1.570 12 N HN -0.145 nan 8.380 nan 0.000 0.504 13 I N 2.089 122.636 120.570 -0.038 0.000 2.118 13 I HA -0.262 3.683 4.170 -0.375 0.000 0.241 13 I C 1.602 177.683 176.117 -0.060 0.000 1.070 13 I CA 1.445 62.708 61.300 -0.062 0.000 1.327 13 I CB -0.668 37.274 38.000 -0.096 0.000 1.034 13 I HN 0.613 nan 8.210 nan 0.000 0.405 14 D N 0.156 120.514 120.400 -0.070 0.000 2.092 14 D HA -0.170 4.245 4.640 -0.375 0.000 0.193 14 D C 2.291 178.578 176.300 -0.023 0.000 0.994 14 D CA 1.678 55.647 54.000 -0.051 0.000 0.828 14 D CB -0.166 40.599 40.800 -0.060 0.000 0.963 14 D HN 0.217 nan 8.370 nan 0.000 0.450 15 S N 0.112 115.802 115.700 -0.017 0.000 2.370 15 S HA -0.145 4.100 4.470 -0.375 0.000 0.226 15 S C 1.999 176.611 174.600 0.020 0.000 1.033 15 S CA 1.494 59.694 58.200 -0.000 0.000 1.011 15 S CB -0.078 63.123 63.200 0.002 0.000 0.852 15 S HN 0.302 nan 8.310 nan 0.000 0.457 16 A N 1.126 123.967 122.820 0.035 0.000 1.872 16 A HA 0.069 4.164 4.320 -0.375 0.000 0.214 16 A C 2.083 179.756 177.584 0.148 0.000 1.187 16 A CA 1.423 53.522 52.037 0.102 0.000 0.614 16 A CB -0.968 18.082 19.000 0.084 0.000 0.826 16 A HN 0.522 nan 8.150 nan 0.000 0.442 17 L N 0.192 121.439 121.223 0.041 0.000 2.081 17 L HA -0.219 3.896 4.340 -0.375 0.000 0.212 17 L C 2.284 179.197 176.870 0.071 0.000 1.080 17 L CA 2.708 57.565 54.840 0.028 0.000 0.754 17 L CB -0.560 41.486 42.059 -0.022 0.000 0.893 17 L HN 0.497 nan 8.230 nan 0.000 0.433 18 K N -0.830 119.596 120.400 0.043 0.000 2.002 18 K HA -0.194 3.901 4.320 -0.375 0.000 0.209 18 K C 2.143 178.759 176.600 0.027 0.000 1.048 18 K CA 1.432 57.737 56.287 0.029 0.000 0.930 18 K CB -0.051 32.455 32.500 0.010 0.000 0.714 18 K HN 0.131 nan 8.250 nan 0.000 0.438 19 K N -0.064 120.340 120.400 0.007 0.000 2.057 19 K HA -0.139 3.956 4.320 -0.375 0.000 0.207 19 K C 2.149 178.669 176.600 -0.133 0.000 1.049 19 K CA 1.546 57.782 56.287 -0.085 0.000 0.931 19 K CB -0.407 31.994 32.500 -0.165 0.000 0.714 19 K HN 0.188 nan 8.250 nan 0.000 0.440 20 F N 1.725 121.592 119.950 -0.138 0.000 2.146 20 F HA -0.129 4.168 4.527 -0.384 0.000 0.298 20 F C 2.412 178.258 175.800 0.077 0.000 1.096 20 F CA 1.307 59.204 58.000 -0.172 0.000 1.275 20 F CB -0.124 38.587 39.000 -0.481 0.000 1.008 20 F HN -0.010 nan 8.300 nan 0.000 0.480 21 K N -0.154 120.372 120.400 0.209 0.000 2.026 21 K HA -0.230 3.865 4.320 -0.375 0.000 0.208 21 K C 2.162 178.832 176.600 0.117 0.000 1.048 21 K CA 1.499 57.886 56.287 0.166 0.000 0.929 21 K CB -0.281 32.278 32.500 0.098 0.000 0.713 21 K HN -0.023 nan 8.250 nan 0.000 0.439 22 R N 1.541 122.081 120.500 0.067 0.000 2.139 22 R HA -0.086 4.029 4.340 -0.375 0.000 0.243 22 R C 1.731 178.050 176.300 0.032 0.000 1.145 22 R CA 1.261 57.379 56.100 0.029 0.000 0.976 22 R CB -0.383 29.916 30.300 -0.002 0.000 0.866 22 R HN 0.176 nan 8.270 nan 0.000 0.449 23 L N -1.276 119.984 121.223 0.062 0.000 2.554 23 L HA 0.216 4.331 4.340 -0.375 0.000 0.226 23 L C 1.062 177.975 176.870 0.072 0.000 1.137 23 L CA 0.631 55.513 54.840 0.069 0.000 0.863 23 L CB 0.069 42.185 42.059 0.096 0.000 0.985 23 L HN 0.631 nan 8.230 nan 0.000 0.451 24 G N -1.700 107.158 108.800 0.095 0.000 2.154 24 G HA2 -0.253 3.482 3.960 -0.375 0.000 0.186 24 G HA3 -0.253 3.482 3.960 -0.375 0.000 0.186 24 G C -0.099 174.795 174.900 -0.010 0.000 1.000 24 G CA -0.674 44.432 45.100 0.010 0.000 0.664 24 G HN 0.186 nan 8.290 nan 0.000 0.513 25 Y N -0.364 119.976 120.300 0.068 0.000 2.316 25 Y HA 0.571 4.902 4.550 -0.367 0.000 0.324 25 Y C 0.810 176.748 175.900 0.063 0.000 1.267 25 Y CA -0.595 57.559 58.100 0.091 0.000 1.311 25 Y CB 1.712 40.270 38.460 0.163 0.000 1.267 25 Y HN 0.087 nan 8.280 nan 0.000 0.516 26 V N 1.363 121.403 119.914 0.210 0.000 2.735 26 V HA 0.219 4.115 4.120 -0.375 0.000 0.310 26 V C -0.583 175.581 176.094 0.116 0.000 1.061 26 V CA -1.527 60.847 62.300 0.125 0.000 0.913 26 V CB 1.773 33.640 31.823 0.074 0.000 1.005 26 V HN 0.683 nan 8.190 nan 0.000 0.428 27 E N 2.053 122.302 120.200 0.081 0.000 2.415 27 E HA 0.024 4.149 4.350 -0.375 0.000 0.263 27 E C 0.543 177.184 176.600 0.068 0.000 0.995 27 E CA 0.222 56.660 56.400 0.065 0.000 0.915 27 E CB 1.113 30.840 29.700 0.044 0.000 0.951 27 E HN 0.799 nan 8.360 nan 0.000 0.449 28 E N 2.238 122.490 120.200 0.086 0.000 2.340 28 E HA -0.018 4.107 4.350 -0.375 0.000 0.198 28 E C 0.089 176.735 176.600 0.077 0.000 0.961 28 E CA 0.201 56.646 56.400 0.076 0.000 0.905 28 E CB 0.554 30.301 29.700 0.079 0.000 0.884 28 E HN 0.429 nan 8.360 nan 0.000 0.491 29 S N -1.066 114.700 115.700 0.110 0.000 2.720 29 S HA 0.393 4.638 4.470 -0.375 0.000 0.287 29 S C -0.681 173.968 174.600 0.081 0.000 1.168 29 S CA -1.027 57.236 58.200 0.106 0.000 0.832 29 S CB 1.697 65.004 63.200 0.179 0.000 1.166 29 S HN 0.128 nan 8.310 nan 0.000 0.493 30 E N 0.112 120.355 120.200 0.072 0.000 2.313 30 E HA 0.477 4.603 4.350 -0.375 0.000 0.272 30 E C -0.458 176.174 176.600 0.053 0.000 1.038 30 E CA -0.817 55.612 56.400 0.049 0.000 0.863 30 E CB 1.574 31.300 29.700 0.043 0.000 1.060 30 E HN 0.524 nan 8.360 nan 0.000 0.402 31 V N 3.890 123.822 119.914 0.030 0.000 2.872 31 V HA 0.126 4.022 4.120 -0.375 0.000 0.307 31 V C -0.596 175.539 176.094 0.070 0.000 1.072 31 V CA 0.145 62.465 62.300 0.032 0.000 1.148 31 V CB 1.105 32.932 31.823 0.006 0.000 0.954 31 V HN 0.408 nan 8.190 nan 0.000 0.490 32 V N 6.881 126.851 119.914 0.092 0.000 2.709 32 V HA 0.504 4.399 4.120 -0.375 0.000 0.308 32 V C -0.101 176.072 176.094 0.131 0.000 1.062 32 V CA -0.859 61.502 62.300 0.101 0.000 0.901 32 V CB 1.973 33.844 31.823 0.079 0.000 1.003 32 V HN 0.920 nan 8.190 nan 0.000 0.425 33 R N 2.671 123.240 120.500 0.116 0.000 2.204 33 R HA 0.277 4.393 4.340 -0.375 0.000 0.341 33 R C -0.618 175.646 176.300 -0.060 0.000 1.035 33 R CA -0.414 55.687 56.100 0.001 0.000 0.887 33 R CB 0.506 30.820 30.300 0.025 0.000 1.114 33 R HN 0.771 nan 8.270 nan 0.000 0.473 34 D N 4.126 124.470 120.400 -0.093 0.000 2.468 34 D HA 0.017 4.432 4.640 -0.375 0.000 0.218 34 D C 0.318 176.565 176.300 -0.089 0.000 1.155 34 D CA 0.072 54.038 54.000 -0.056 0.000 0.924 34 D CB 0.916 41.702 40.800 -0.023 0.000 1.029 34 D HN 0.639 nan 8.370 nan 0.000 0.515 35 E N 1.507 121.663 120.200 -0.073 0.000 2.118 35 E HA -0.134 3.991 4.350 -0.375 0.000 0.195 35 E C 1.871 178.442 176.600 -0.048 0.000 0.992 35 E CA 0.832 57.189 56.400 -0.072 0.000 0.804 35 E CB 0.479 30.152 29.700 -0.045 0.000 0.741 35 E HN 0.357 nan 8.360 nan 0.000 0.458 36 V N 0.806 120.704 119.914 -0.027 0.000 2.307 36 V HA -0.211 3.685 4.120 -0.375 0.000 0.245 36 V C 2.005 178.097 176.094 -0.003 0.000 1.045 36 V CA 1.668 63.962 62.300 -0.010 0.000 1.024 36 V CB -0.313 31.510 31.823 0.001 0.000 0.651 36 V HN 0.184 nan 8.190 nan 0.000 0.449 37 R N 0.850 121.350 120.500 0.001 0.000 2.313 37 R HA 0.052 4.167 4.340 -0.375 0.000 0.199 37 R C 0.340 176.636 176.300 -0.006 0.000 0.958 37 R CA 0.099 56.214 56.100 0.025 0.000 1.047 37 R CB -0.086 30.248 30.300 0.056 0.000 0.955 37 R HN 0.620 nan 8.270 nan 0.000 0.481 38 K N -0.059 120.310 120.400 -0.052 0.000 3.451 38 K HA -0.155 3.941 4.320 -0.375 0.000 0.273 38 K C -0.499 176.021 176.600 -0.135 0.000 0.944 38 K CA 0.895 57.121 56.287 -0.102 0.000 0.734 38 K CB -2.714 29.747 32.500 -0.065 0.000 1.437 38 K HN 0.206 nan 8.250 nan 0.000 0.454 39 V N -3.616 116.189 119.914 -0.181 0.000 3.188 39 V HA 0.707 4.603 4.120 -0.375 0.000 0.305 39 V C -0.830 175.099 176.094 -0.274 0.000 1.232 39 V CA -1.488 60.712 62.300 -0.167 0.000 1.043 39 V CB 1.532 33.347 31.823 -0.013 0.000 1.068 39 V HN 0.183 nan 8.190 nan 0.000 0.439 40 Y N 1.421 121.719 120.300 -0.003 0.000 2.387 40 Y HA 0.835 5.159 4.550 -0.376 0.000 0.336 40 Y C 0.172 176.042 175.900 -0.049 0.000 1.067 40 Y CA -0.926 57.162 58.100 -0.020 0.000 1.114 40 Y CB 1.843 40.290 38.460 -0.023 0.000 1.208 40 Y HN 0.576 nan 8.280 nan 0.000 0.458 41 I N 2.644 123.260 120.570 0.075 0.000 2.582 41 I HA 0.419 4.364 4.170 -0.375 0.000 0.292 41 I C -1.067 174.964 176.117 -0.145 0.000 1.066 41 I CA -0.797 60.450 61.300 -0.089 0.000 1.053 41 I CB 2.421 40.341 38.000 -0.134 0.000 1.241 41 I HN 0.505 nan 8.210 nan 0.000 0.421 42 Q N 4.996 124.620 119.800 -0.293 0.000 2.284 42 Q HA 0.511 4.626 4.340 -0.375 0.000 0.269 42 Q C -2.028 173.729 176.000 -0.404 0.000 1.026 42 Q CA -0.551 55.110 55.803 -0.238 0.000 0.831 42 Q CB 2.218 30.878 28.738 -0.130 0.000 1.322 42 Q HN 0.469 nan 8.270 nan 0.000 0.419 43 F N 2.758 122.659 119.950 -0.082 0.000 2.404 43 F HA 0.557 4.857 4.527 -0.379 0.000 0.339 43 F C 0.129 175.880 175.800 -0.081 0.000 1.105 43 F CA -0.419 57.522 58.000 -0.098 0.000 1.087 43 F CB 1.599 40.561 39.000 -0.063 0.000 1.143 43 F HN 0.361 nan 8.300 nan 0.000 0.491 44 V N 1.855 121.817 119.914 0.080 0.000 3.001 44 V HA 0.758 4.653 4.120 -0.375 0.000 0.314 44 V C -0.677 175.559 176.094 0.237 0.000 1.099 44 V CA -1.013 61.343 62.300 0.094 0.000 0.989 44 V CB 2.264 34.043 31.823 -0.073 0.000 1.040 44 V HN 0.630 nan 8.190 nan 0.000 0.434 45 I N 2.037 122.779 120.570 0.287 0.000 2.769 45 I HA 0.563 4.508 4.170 -0.375 0.000 0.298 45 I C -1.161 175.034 176.117 0.130 0.000 1.128 45 I CA -0.507 60.936 61.300 0.238 0.000 1.031 45 I CB 2.485 40.550 38.000 0.107 0.000 1.235 45 I HN 0.780 nan 8.210 nan 0.000 0.423 46 N N 3.590 122.270 118.700 -0.034 0.000 2.581 46 N HA 0.426 4.941 4.740 -0.375 0.000 0.279 46 N C -0.032 175.444 175.510 -0.055 0.000 1.124 46 N CA 0.800 53.678 53.050 -0.286 0.000 0.833 46 N CB 1.708 39.570 38.487 -1.040 0.000 1.338 46 N HN 1.000 nan 8.380 nan 0.000 0.533 47 G N 3.113 111.904 108.800 -0.015 0.000 2.561 47 G HA2 -0.310 3.426 3.960 -0.375 0.000 0.289 47 G HA3 -0.310 3.426 3.960 -0.375 0.000 0.289 47 G C 0.724 175.655 174.900 0.052 0.000 1.169 47 G CA 0.233 45.358 45.100 0.041 0.000 0.980 47 G HN 0.812 nan 8.290 nan 0.000 0.550 48 G N -0.620 108.217 108.800 0.062 0.000 3.233 48 G HA2 0.443 4.178 3.960 -0.375 0.000 0.227 48 G HA3 0.443 4.178 3.960 -0.375 0.000 0.227 48 G C 0.107 174.887 174.900 -0.200 0.000 1.175 48 G CA 0.278 45.324 45.100 -0.089 0.000 0.781 48 G HN 0.540 nan 8.290 nan 0.000 0.542 49 Y N 0.565 120.860 120.300 -0.010 0.000 2.385 49 Y HA 0.413 4.959 4.550 -0.007 0.000 0.341 49 Y C 0.731 176.691 175.900 0.100 0.000 0.965 49 Y CA -0.969 57.157 58.100 0.044 0.000 1.180 49 Y CB 0.996 39.494 38.460 0.064 0.000 1.139 49 Y HN -0.065 nan 8.280 nan 0.000 0.502 50 R N 3.012 123.612 120.500 0.166 0.000 2.265 50 R HA 0.678 4.793 4.340 -0.375 0.000 0.319 50 R C -1.701 174.750 176.300 0.252 0.000 1.006 50 R CA -0.479 55.723 56.100 0.170 0.000 0.880 50 R CB 0.847 31.148 30.300 0.002 0.000 1.077 50 R HN 0.511 nan 8.270 nan 0.000 0.454 51 V N 4.119 124.171 119.914 0.231 0.000 2.495 51 V HA 0.233 4.128 4.120 -0.375 0.000 0.298 51 V C -0.357 175.710 176.094 -0.045 0.000 1.031 51 V CA -0.699 61.657 62.300 0.093 0.000 0.871 51 V CB 1.650 33.386 31.823 -0.144 0.000 0.988 51 V HN 0.804 nan 8.190 nan 0.000 0.432 52 E N 4.985 125.119 120.200 -0.110 0.000 2.055 52 E HA 0.426 4.552 4.350 -0.375 0.000 0.274 52 E C -1.157 175.245 176.600 -0.329 0.000 0.949 52 E CA -0.562 55.550 56.400 -0.480 0.000 0.775 52 E CB 0.856 30.184 29.700 -0.620 0.000 1.097 52 E HN 0.616 nan 8.360 nan 0.000 0.404 53 L N 4.789 125.761 121.223 -0.419 0.000 2.313 53 L HA 0.297 4.413 4.340 -0.375 0.000 0.282 53 L C -0.631 176.153 176.870 -0.143 0.000 1.092 53 L CA -0.722 53.952 54.840 -0.276 0.000 0.831 53 L CB 1.093 42.927 42.059 -0.374 0.000 1.159 53 L HN 0.356 nan 8.230 nan 0.000 0.442 54 V N 3.134 123.062 119.914 0.024 0.000 2.407 54 V HA 0.682 4.577 4.120 -0.375 0.000 0.291 54 V C 0.181 176.326 176.094 0.085 0.000 1.018 54 V CA -0.483 61.865 62.300 0.080 0.000 0.842 54 V CB 1.393 33.351 31.823 0.226 0.000 0.996 54 V HN 0.851 nan 8.190 nan 0.000 0.426 55 A N 7.453 130.331 122.820 0.098 0.000 2.355 55 A HA 0.984 5.079 4.320 -0.375 0.000 0.324 55 A C -2.751 174.914 177.584 0.135 0.000 1.117 55 A CA -2.064 50.044 52.037 0.119 0.000 0.785 55 A CB 1.629 20.713 19.000 0.140 0.000 1.254 55 A HN 0.575 nan 8.150 nan 0.000 0.453 56 P HA 0.054 nan 4.420 nan 0.000 0.269 56 P C -0.574 176.791 177.300 0.107 0.000 1.209 56 P CA 0.495 63.631 63.100 0.061 0.000 0.776 56 P CB 1.065 32.789 31.700 0.042 0.000 0.876 57 D N 0.959 121.339 120.400 -0.033 0.000 2.398 57 D HA 0.240 4.655 4.640 -0.375 0.000 0.210 57 D C 0.340 176.641 176.300 0.002 0.000 1.094 57 D CA -0.093 53.836 54.000 -0.118 0.000 0.839 57 D CB 0.204 40.720 40.800 -0.473 0.000 0.963 57 D HN 0.566 nan 8.370 nan 0.000 0.506 58 G N -0.398 108.410 108.800 0.012 0.000 2.579 58 G HA2 0.111 3.846 3.960 -0.375 0.000 0.292 58 G HA3 0.111 3.846 3.960 -0.375 0.000 0.292 58 G C 0.128 175.035 174.900 0.012 0.000 1.484 58 G CA -0.536 44.574 45.100 0.017 0.000 0.813 58 G HN -0.139 nan 8.290 nan 0.000 0.515 59 E N 0.329 120.537 120.200 0.013 0.000 2.273 59 E HA -0.156 3.969 4.350 -0.375 0.000 0.198 59 E C 1.768 178.367 176.600 -0.001 0.000 1.002 59 E CA 1.628 58.032 56.400 0.007 0.000 0.828 59 E CB 0.166 29.870 29.700 0.007 0.000 0.747 59 E HN 0.717 nan 8.360 nan 0.000 0.491 60 D N -0.467 119.931 120.400 -0.003 0.000 2.350 60 D HA -0.050 4.365 4.640 -0.375 0.000 0.213 60 D C 0.696 176.990 176.300 -0.011 0.000 1.031 60 D CA 0.007 54.003 54.000 -0.008 0.000 0.861 60 D CB -0.174 40.621 40.800 -0.008 0.000 0.926 60 D HN -0.186 nan 8.370 nan 0.000 0.520 61 S N 1.432 117.125 115.700 -0.012 0.000 2.546 61 S HA 0.067 4.312 4.470 -0.375 0.000 0.290 61 S C -1.569 173.023 174.600 -0.013 0.000 1.290 61 S CA -0.910 57.281 58.200 -0.015 0.000 1.069 61 S CB 1.244 64.434 63.200 -0.017 0.000 0.846 61 S HN -0.133 nan 8.310 nan 0.000 0.495 62 P HA -0.049 nan 4.420 nan 0.000 0.221 62 P C 1.185 178.466 177.300 -0.032 0.000 1.145 62 P CA 0.436 63.530 63.100 -0.010 0.000 0.795 62 P CB 0.078 31.786 31.700 0.014 0.000 0.775 63 I N -0.656 119.891 120.570 -0.039 0.000 3.001 63 I HA -0.125 3.820 4.170 -0.375 0.000 0.268 63 I C 1.574 177.638 176.117 -0.089 0.000 1.267 63 I CA 1.113 62.356 61.300 -0.095 0.000 1.472 63 I CB -0.682 37.270 38.000 -0.080 0.000 1.089 63 I HN -0.122 nan 8.210 nan 0.000 0.468 64 N N 0.902 119.573 118.700 -0.048 0.000 2.149 64 N HA -0.203 4.312 4.740 -0.375 0.000 0.188 64 N C 1.725 177.209 175.510 -0.044 0.000 1.019 64 N CA 1.226 54.254 53.050 -0.036 0.000 0.857 64 N CB -0.133 38.342 38.487 -0.019 0.000 0.997 64 N HN 0.476 nan 8.380 nan 0.000 0.426 65 K N 0.034 120.404 120.400 -0.050 0.000 2.097 65 K HA 0.000 4.095 4.320 -0.375 0.000 0.205 65 K C 1.897 178.459 176.600 -0.063 0.000 1.050 65 K CA 1.119 57.378 56.287 -0.046 0.000 0.938 65 K CB -0.078 32.397 32.500 -0.041 0.000 0.718 65 K HN 0.140 nan 8.250 nan 0.000 0.442 66 T N 1.966 116.456 114.554 -0.107 0.000 2.833 66 T HA -0.082 4.044 4.350 -0.375 0.000 0.269 66 T C 1.663 176.293 174.700 -0.117 0.000 1.054 66 T CA 1.162 63.171 62.100 -0.151 0.000 1.135 66 T CB -0.172 68.494 68.868 -0.337 0.000 0.869 66 T HN 0.388 nan 8.240 nan 0.000 0.466 67 I N -1.174 119.340 120.570 -0.093 0.000 3.891 67 I HA 0.414 4.359 4.170 -0.375 0.000 0.331 67 I C 1.805 177.906 176.117 -0.026 0.000 1.406 67 I CA -0.185 61.084 61.300 -0.051 0.000 1.139 67 I CB -0.126 37.855 38.000 -0.032 0.000 1.056 67 I HN -0.020 nan 8.210 nan 0.000 0.399 68 K N 2.450 122.832 120.400 -0.029 0.000 2.044 68 K HA -0.119 3.976 4.320 -0.375 0.000 0.210 68 K C 1.397 177.992 176.600 -0.009 0.000 1.049 68 K CA 1.577 57.854 56.287 -0.016 0.000 0.927 68 K CB 0.095 32.585 32.500 -0.017 0.000 0.713 68 K HN 0.377 nan 8.250 nan 0.000 0.443 69 K N 0.169 120.564 120.400 -0.009 0.000 2.520 69 K HA 0.129 4.224 4.320 -0.375 0.000 0.205 69 K C -0.307 176.295 176.600 0.003 0.000 1.035 69 K CA 0.228 56.514 56.287 -0.002 0.000 1.188 69 K CB 0.866 33.365 32.500 -0.001 0.000 0.894 69 K HN 0.447 nan 8.250 nan 0.000 0.497 70 G N 0.328 109.131 108.800 0.005 0.000 2.497 70 G HA2 -0.180 3.556 3.960 -0.375 0.000 0.686 70 G HA3 -0.180 3.556 3.960 -0.375 0.000 0.686 70 G C -0.664 174.252 174.900 0.026 0.000 1.288 70 G CA -1.114 43.998 45.100 0.019 0.000 0.899 70 G HN 0.066 nan 8.290 nan 0.000 0.608 71 S N -0.447 115.293 115.700 0.067 0.000 2.568 71 S HA 0.647 4.893 4.470 -0.375 0.000 0.282 71 S C 0.548 175.196 174.600 0.080 0.000 1.338 71 S CA 0.988 59.261 58.200 0.122 0.000 1.045 71 S CB 1.404 64.748 63.200 0.239 0.000 0.873 71 S HN 1.606 nan 8.310 nan 0.000 0.516 72 T N 2.653 117.176 114.554 -0.052 0.000 3.003 72 T HA 0.399 4.525 4.350 -0.375 0.000 0.354 72 T C -3.175 171.162 174.700 -0.605 0.000 1.651 72 T CA -1.395 60.520 62.100 -0.309 0.000 1.103 72 T CB 1.420 70.213 68.868 -0.126 0.000 1.450 72 T HN 0.301 nan 8.240 nan 0.000 0.484 73 P HA 0.247 nan 4.420 nan 0.000 0.272 73 P C -0.584 176.688 177.300 -0.047 0.000 1.223 73 P CA 0.007 62.776 63.100 -0.550 0.000 0.784 73 P CB 0.298 31.768 31.700 -0.382 0.000 0.923 74 Y N -0.834 119.375 120.300 -0.152 0.000 2.590 74 Y HA 0.348 4.676 4.550 -0.370 0.000 0.263 74 Y C 0.332 176.299 175.900 0.111 0.000 1.069 74 Y CA -0.551 57.542 58.100 -0.013 0.000 1.242 74 Y CB 0.254 38.733 38.460 0.031 0.000 1.357 74 Y HN 0.492 nan 8.280 nan 0.000 0.556 75 H N -0.737 118.163 119.070 -0.284 0.000 2.987 75 H HA 0.546 4.880 4.556 -0.371 0.000 0.316 75 H C -2.020 173.221 175.328 -0.145 0.000 1.380 75 H CA -1.259 54.664 56.048 -0.208 0.000 1.160 75 H CB 1.153 30.761 29.762 -0.257 0.000 1.865 75 H HN 0.153 nan 8.280 nan 0.000 0.521 76 I N 1.459 122.029 120.570 0.001 0.000 2.465 76 I HA 0.268 4.213 4.170 -0.375 0.000 0.291 76 I C -0.207 175.726 176.117 -0.307 0.000 1.014 76 I CA -0.891 60.275 61.300 -0.223 0.000 1.093 76 I CB 1.989 39.833 38.000 -0.259 0.000 1.267 76 I HN 0.561 nan 8.210 nan 0.000 0.431 77 C N 6.904 125.881 119.300 -0.538 0.000 2.355 77 C HA 0.617 4.852 4.460 -0.375 0.000 0.332 77 C C -0.733 173.891 174.990 -0.610 0.000 1.255 77 C CA -0.357 58.360 59.018 -0.503 0.000 1.792 77 C CB 0.088 27.396 27.740 -0.721 0.000 2.300 77 C HN 0.623 nan 8.230 nan 0.000 0.515 78 Y N 2.866 123.100 120.300 -0.110 0.000 2.393 78 Y HA 0.453 4.779 4.550 -0.374 0.000 0.341 78 Y C 0.487 176.340 175.900 -0.077 0.000 0.988 78 Y CA -0.519 57.534 58.100 -0.078 0.000 1.078 78 Y CB 0.939 39.348 38.460 -0.086 0.000 1.203 78 Y HN 0.618 nan 8.280 nan 0.000 0.453 79 E N 2.371 122.626 120.200 0.092 0.000 2.338 79 E HA 0.445 4.570 4.350 -0.375 0.000 0.272 79 E C -0.967 175.642 176.600 0.015 0.000 1.029 79 E CA -0.443 55.972 56.400 0.025 0.000 0.872 79 E CB 1.041 30.761 29.700 0.034 0.000 1.015 79 E HN 0.461 nan 8.360 nan 0.000 0.417 80 V N 0.390 120.292 119.914 -0.019 0.000 2.971 80 V HA 0.296 4.192 4.120 -0.375 0.000 0.309 80 V C 0.544 176.618 176.094 -0.034 0.000 1.130 80 V CA -0.889 61.393 62.300 -0.030 0.000 0.964 80 V CB 1.973 33.771 31.823 -0.042 0.000 1.029 80 V HN 0.506 nan 8.190 nan 0.000 0.427 81 E N 1.377 121.558 120.200 -0.031 0.000 2.017 81 E HA -0.053 4.072 4.350 -0.375 0.000 0.193 81 E C 0.619 177.202 176.600 -0.029 0.000 0.997 81 E CA 2.092 58.476 56.400 -0.027 0.000 0.804 81 E CB 0.114 29.800 29.700 -0.024 0.000 0.757 81 E HN 0.932 nan 8.360 nan 0.000 0.448 82 D N -0.686 119.696 120.400 -0.030 0.000 2.505 82 D HA 0.060 4.476 4.640 -0.375 0.000 0.250 82 D C 0.762 177.042 176.300 -0.034 0.000 1.164 82 D CA -0.240 53.742 54.000 -0.029 0.000 0.870 82 D CB 0.828 41.614 40.800 -0.023 0.000 1.160 82 D HN 0.131 nan 8.370 nan 0.000 0.549 83 I N 3.227 123.775 120.570 -0.036 0.000 2.286 83 I HA -0.272 3.674 4.170 -0.375 0.000 0.248 83 I C 1.989 178.086 176.117 -0.033 0.000 1.115 83 I CA 1.211 62.486 61.300 -0.041 0.000 1.392 83 I CB 0.351 38.323 38.000 -0.046 0.000 1.065 83 I HN 0.380 nan 8.210 nan 0.000 0.418 84 Q N 1.090 120.876 119.800 -0.024 0.000 2.119 84 Q HA -0.202 3.913 4.340 -0.375 0.000 0.201 84 Q C 2.050 178.041 176.000 -0.016 0.000 0.972 84 Q CA 1.698 57.492 55.803 -0.015 0.000 0.847 84 Q CB -0.041 28.692 28.738 -0.010 0.000 0.903 84 Q HN 0.402 nan 8.270 nan 0.000 0.433 85 K N -0.904 119.484 120.400 -0.020 0.000 2.057 85 K HA -0.031 4.065 4.320 -0.375 0.000 0.206 85 K C 2.231 178.813 176.600 -0.030 0.000 1.050 85 K CA 1.315 57.589 56.287 -0.021 0.000 0.935 85 K CB -0.064 32.422 32.500 -0.022 0.000 0.715 85 K HN 0.063 nan 8.250 nan 0.000 0.439 86 S N 1.406 117.081 115.700 -0.042 0.000 2.368 86 S HA -0.091 4.154 4.470 -0.375 0.000 0.225 86 S C 1.998 176.559 174.600 -0.065 0.000 1.030 86 S CA 1.000 59.162 58.200 -0.063 0.000 0.999 86 S CB -0.206 62.949 63.200 -0.076 0.000 0.844 86 S HN 0.190 nan 8.310 nan 0.000 0.459 87 I N 1.631 122.174 120.570 -0.045 0.000 2.127 87 I HA -0.266 3.679 4.170 -0.375 0.000 0.241 87 I C 2.792 178.907 176.117 -0.003 0.000 1.075 87 I CA 1.819 63.104 61.300 -0.026 0.000 1.334 87 I CB -0.449 37.550 38.000 -0.002 0.000 1.040 87 I HN 0.456 nan 8.210 nan 0.000 0.405 88 E N 1.251 121.451 120.200 0.001 0.000 2.110 88 E HA -0.307 3.819 4.350 -0.375 0.000 0.193 88 E C 2.044 178.651 176.600 0.011 0.000 0.988 88 E CA 1.590 57.998 56.400 0.013 0.000 0.804 88 E CB -0.277 29.428 29.700 0.008 0.000 0.745 88 E HN 0.538 nan 8.360 nan 0.000 0.458 89 E N 0.344 120.540 120.200 -0.007 0.000 2.051 89 E HA -0.199 3.926 4.350 -0.375 0.000 0.192 89 E C 2.148 178.750 176.600 0.004 0.000 0.991 89 E CA 1.629 58.023 56.400 -0.010 0.000 0.799 89 E CB -0.091 29.590 29.700 -0.032 0.000 0.748 89 E HN 0.424 nan 8.360 nan 0.000 0.449 90 M N 0.187 119.775 119.600 -0.019 0.000 2.394 90 M HA -0.036 4.219 4.480 -0.375 0.000 0.264 90 M C 2.187 178.576 176.300 0.148 0.000 1.073 90 M CA 0.620 55.928 55.300 0.013 0.000 1.111 90 M CB 0.245 32.702 32.600 -0.239 0.000 1.401 90 M HN -0.022 nan 8.290 nan 0.000 0.448 91 S N 0.631 116.389 115.700 0.097 0.000 2.474 91 S HA -0.111 4.135 4.470 -0.375 0.000 0.235 91 S C 1.668 176.329 174.600 0.101 0.000 0.997 91 S CA 0.935 59.207 58.200 0.120 0.000 0.949 91 S CB -0.226 63.023 63.200 0.083 0.000 0.766 91 S HN 0.556 nan 8.310 nan 0.000 0.517 92 Q N 0.412 120.261 119.800 0.082 0.000 2.425 92 Q HA 0.208 4.323 4.340 -0.375 0.000 0.204 92 Q C 0.820 176.857 176.000 0.062 0.000 0.933 92 Q CA 0.479 56.318 55.803 0.059 0.000 0.939 92 Q CB 0.044 28.806 28.738 0.039 0.000 1.044 92 Q HN 0.702 nan 8.270 nan 0.000 0.513 93 I N -4.678 115.951 120.570 0.099 0.000 2.998 93 I HA 0.567 4.512 4.170 -0.375 0.000 0.338 93 I C 0.451 176.578 176.117 0.016 0.000 1.413 93 I CA -0.369 60.974 61.300 0.071 0.000 0.880 93 I CB 0.415 38.468 38.000 0.088 0.000 2.051 93 I HN 0.100 nan 8.210 nan 0.000 0.561 94 G N 1.175 109.970 108.800 -0.008 0.000 2.175 94 G HA2 -0.296 3.439 3.960 -0.375 0.000 0.244 94 G HA3 -0.296 3.439 3.960 -0.375 0.000 0.244 94 G C -0.266 174.534 174.900 -0.166 0.000 0.982 94 G CA -0.124 44.906 45.100 -0.116 0.000 0.641 94 G HN 0.539 nan 8.290 nan 0.000 0.527 95 Y N 1.359 121.678 120.300 0.032 0.000 2.320 95 Y HA 0.592 4.917 4.550 -0.375 0.000 0.334 95 Y C 0.832 176.794 175.900 0.102 0.000 1.055 95 Y CA -0.164 57.968 58.100 0.053 0.000 1.143 95 Y CB 1.834 40.306 38.460 0.020 0.000 1.193 95 Y HN 0.033 nan 8.280 nan 0.000 0.477 96 T N 5.141 119.892 114.554 0.329 0.000 2.794 96 T HA 0.322 4.448 4.350 -0.375 0.000 0.280 96 T C -0.624 174.294 174.700 0.365 0.000 0.987 96 T CA -0.617 61.665 62.100 0.304 0.000 0.993 96 T CB 0.882 69.938 68.868 0.314 0.000 0.939 96 T HN 0.355 nan 8.240 nan 0.000 0.449 97 L N 2.843 124.244 121.223 0.296 0.000 2.436 97 L HA 0.502 4.617 4.340 -0.375 0.000 0.265 97 L C -1.075 176.096 176.870 0.502 0.000 1.168 97 L CA -0.164 54.865 54.840 0.315 0.000 0.815 97 L CB -0.003 42.169 42.059 0.189 0.000 1.109 97 L HN 0.481 nan 8.230 nan 0.000 0.462 98 F N 3.987 124.020 119.950 0.139 0.000 2.325 98 F HA 0.409 4.713 4.527 -0.371 0.000 0.369 98 F C 0.178 176.042 175.800 0.107 0.000 1.095 98 F CA -1.105 56.978 58.000 0.137 0.000 1.082 98 F CB 0.169 39.302 39.000 0.222 0.000 1.289 98 F HN 0.462 nan 8.300 nan 0.000 0.462 99 K N 4.499 124.973 120.400 0.124 0.000 5.128 99 K HA -0.297 3.798 4.320 -0.375 0.000 0.371 99 K C 0.432 177.087 176.600 0.092 0.000 0.786 99 K CA 0.828 57.158 56.287 0.072 0.000 0.982 99 K CB -0.414 32.104 32.500 0.030 0.000 1.986 99 K HN 0.742 nan 8.250 nan 0.000 0.340 100 K N -1.515 118.929 120.400 0.075 0.000 1.497 100 K HA -0.247 3.848 4.320 -0.375 0.000 0.694 100 K C -0.617 176.015 176.600 0.054 0.000 1.790 100 K CA 1.215 57.535 56.287 0.054 0.000 1.194 100 K CB -0.269 32.252 32.500 0.035 0.000 2.108 100 K HN 0.732 nan 8.250 nan 0.000 0.560 101 A N 1.294 124.128 122.820 0.023 0.000 2.371 101 A HA 0.623 4.718 4.320 -0.375 0.000 0.311 101 A C -1.264 176.314 177.584 -0.010 0.000 1.068 101 A CA -0.593 51.442 52.037 -0.004 0.000 0.744 101 A CB 1.491 20.482 19.000 -0.015 0.000 1.239 101 A HN 0.388 nan 8.150 nan 0.000 0.435 102 E N 1.155 121.341 120.200 -0.024 0.000 2.393 102 E HA 0.391 4.516 4.350 -0.375 0.000 0.273 102 E C -0.279 176.304 176.600 -0.028 0.000 0.918 102 E CA -0.676 55.713 56.400 -0.018 0.000 0.773 102 E CB 1.835 31.532 29.700 -0.004 0.000 1.275 102 E HN 0.800 nan 8.360 nan 0.000 0.451 103 I N -1.214 119.345 120.570 -0.019 0.000 2.815 103 I HA 0.330 4.275 4.170 -0.375 0.000 0.291 103 I C 0.069 176.177 176.117 -0.014 0.000 1.209 103 I CA -0.209 61.080 61.300 -0.018 0.000 1.431 103 I CB 0.465 38.459 38.000 -0.011 0.000 1.351 103 I HN 0.359 nan 8.210 nan 0.000 0.585 104 A N 7.318 130.131 122.820 -0.012 0.000 2.316 104 A HA 0.554 4.649 4.320 -0.375 0.000 0.324 104 A C -1.403 176.195 177.584 0.024 0.000 1.375 104 A CA -1.575 50.467 52.037 0.008 0.000 0.882 104 A CB 0.340 19.348 19.000 0.013 0.000 1.152 104 A HN 0.752 nan 8.150 nan 0.000 0.512 105 P HA -0.149 nan 4.420 nan 0.000 0.222 105 P C 1.164 178.499 177.300 0.058 0.000 1.147 105 P CA 1.629 64.749 63.100 0.033 0.000 0.790 105 P CB 0.320 32.035 31.700 0.024 0.000 0.780 106 A N -0.398 122.475 122.820 0.089 0.000 2.169 106 A HA 0.106 4.202 4.320 -0.375 0.000 0.212 106 A C 1.640 179.351 177.584 0.211 0.000 1.153 106 A CA 0.429 52.561 52.037 0.159 0.000 0.756 106 A CB -0.685 18.419 19.000 0.173 0.000 0.813 106 A HN 0.194 nan 8.150 nan 0.000 0.471 107 I N -0.078 120.562 120.570 0.118 0.000 3.064 107 I HA 0.165 4.110 4.170 -0.375 0.000 0.340 107 I C -0.813 175.298 176.117 -0.010 0.000 1.405 107 I CA -0.307 61.012 61.300 0.031 0.000 0.912 107 I CB 0.083 38.069 38.000 -0.022 0.000 1.993 107 I HN 0.028 nan 8.210 nan 0.000 0.547 108 D N 1.930 122.336 120.400 0.010 0.000 2.945 108 D HA -0.230 4.186 4.640 -0.375 0.000 0.225 108 D C 0.270 176.566 176.300 -0.006 0.000 1.158 108 D CA 0.945 54.944 54.000 -0.001 0.000 0.805 108 D CB -0.982 39.809 40.800 -0.015 0.000 1.098 108 D HN 0.655 nan 8.370 nan 0.000 0.426 109 N N -1.495 117.204 118.700 -0.001 0.000 2.878 109 N HA -0.213 4.302 4.740 -0.375 0.000 0.247 109 N C 0.130 175.628 175.510 -0.020 0.000 1.021 109 N CA 1.188 54.234 53.050 -0.006 0.000 0.873 109 N CB -1.035 37.449 38.487 -0.004 0.000 1.128 109 N HN 0.544 nan 8.380 nan 0.000 0.571 110 R N 1.306 121.786 120.500 -0.032 0.000 2.641 110 R HA 0.233 4.348 4.340 -0.375 0.000 0.269 110 R C 0.749 177.019 176.300 -0.051 0.000 1.074 110 R CA -0.011 56.060 56.100 -0.048 0.000 1.133 110 R CB 0.908 31.163 30.300 -0.075 0.000 1.029 110 R HN 0.066 nan 8.270 nan 0.000 0.488 111 K N 1.141 121.509 120.400 -0.053 0.000 2.258 111 K HA 0.272 4.367 4.320 -0.375 0.000 0.264 111 K C -0.289 176.262 176.600 -0.082 0.000 1.007 111 K CA -0.327 55.926 56.287 -0.057 0.000 0.941 111 K CB 0.975 33.447 32.500 -0.047 0.000 0.966 111 K HN 0.381 nan 8.250 nan 0.000 0.480 112 V N -2.466 117.388 119.914 -0.100 0.000 3.087 112 V HA 0.894 4.789 4.120 -0.375 0.000 0.306 112 V C -1.395 174.586 176.094 -0.189 0.000 1.187 112 V CA -1.030 61.174 62.300 -0.159 0.000 0.999 112 V CB 1.782 33.488 31.823 -0.195 0.000 1.049 112 V HN 0.879 nan 8.190 nan 0.000 0.431 113 A N 2.517 125.194 122.820 -0.239 0.000 2.549 113 A HA 0.895 4.990 4.320 -0.375 0.000 0.297 113 A C -1.496 175.950 177.584 -0.232 0.000 1.061 113 A CA -0.519 51.409 52.037 -0.181 0.000 0.690 113 A CB 1.635 20.604 19.000 -0.052 0.000 1.287 113 A HN 0.940 nan 8.150 nan 0.000 0.402 114 F N 0.957 120.905 119.950 -0.003 0.000 2.421 114 F HA 0.662 4.962 4.527 -0.378 0.000 0.337 114 F C -0.301 175.412 175.800 -0.145 0.000 1.105 114 F CA -0.592 57.334 58.000 -0.122 0.000 1.049 114 F CB 1.749 40.665 39.000 -0.141 0.000 1.139 114 F HN 0.366 nan 8.300 nan 0.000 0.479 115 L N 3.530 124.763 121.223 0.016 0.000 2.371 115 L HA 0.520 4.635 4.340 -0.375 0.000 0.262 115 L C -1.359 175.513 176.870 0.003 0.000 1.006 115 L CA -0.706 54.156 54.840 0.037 0.000 0.818 115 L CB 2.053 44.157 42.059 0.074 0.000 1.354 115 L HN 0.444 nan 8.230 nan 0.000 0.415 116 F N 0.819 120.755 119.950 -0.023 0.000 2.529 116 F HA 0.693 4.997 4.527 -0.373 0.000 0.320 116 F C -0.294 175.555 175.800 0.082 0.000 1.118 116 F CA -0.286 57.709 58.000 -0.010 0.000 0.915 116 F CB 1.938 40.925 39.000 -0.023 0.000 1.161 116 F HN 0.383 nan 8.300 nan 0.000 0.445 117 S N 3.636 119.003 115.700 -0.554 0.000 2.473 117 S HA 0.192 4.438 4.470 -0.375 0.000 0.307 117 S C 0.711 174.909 174.600 -0.670 0.000 1.094 117 S CA -0.114 57.732 58.200 -0.591 0.000 1.070 117 S CB 1.616 64.313 63.200 -0.839 0.000 1.019 117 S HN 0.878 nan 8.310 nan 0.000 0.480 118 T N 2.632 117.028 114.554 -0.262 0.000 3.077 118 T HA -0.057 4.069 4.350 -0.375 0.000 0.269 118 T C 0.984 175.583 174.700 -0.168 0.000 1.146 118 T CA 1.537 63.584 62.100 -0.089 0.000 1.091 118 T CB -0.418 68.477 68.868 0.045 0.000 0.892 118 T HN 0.697 nan 8.240 nan 0.000 0.533 119 D N 0.445 120.693 120.400 -0.254 0.000 2.269 119 D HA 0.106 4.521 4.640 -0.375 0.000 0.220 119 D C 1.748 177.938 176.300 -0.182 0.000 0.962 119 D CA 1.094 54.981 54.000 -0.190 0.000 0.884 119 D CB 0.245 40.928 40.800 -0.195 0.000 1.023 119 D HN 0.670 nan 8.370 nan 0.000 0.484 120 I N -3.496 116.928 120.570 -0.243 0.000 4.154 120 I HA 0.411 4.356 4.170 -0.375 0.000 0.334 120 I C 1.008 176.991 176.117 -0.224 0.000 1.371 120 I CA -0.022 61.182 61.300 -0.159 0.000 1.110 120 I CB 1.043 39.007 38.000 -0.060 0.000 1.085 120 I HN 0.021 nan 8.210 nan 0.000 0.398 121 G N 2.571 111.063 108.800 -0.514 0.000 2.512 121 G HA2 -0.279 3.456 3.960 -0.375 0.000 0.240 121 G HA3 -0.279 3.456 3.960 -0.375 0.000 0.240 121 G C -0.730 173.848 174.900 -0.537 0.000 1.246 121 G CA -0.019 44.642 45.100 -0.732 0.000 0.919 121 G HN 0.326 nan 8.290 nan 0.000 0.577 122 L N 1.389 122.527 121.223 -0.142 0.000 2.360 122 L HA 0.655 4.770 4.340 -0.375 0.000 0.276 122 L C 0.480 177.370 176.870 0.033 0.000 1.121 122 L CA 0.092 54.910 54.840 -0.037 0.000 0.845 122 L CB 0.400 42.437 42.059 -0.038 0.000 1.143 122 L HN 0.949 nan 8.230 nan 0.000 0.452 123 I N 1.355 121.971 120.570 0.077 0.000 3.042 123 I HA 0.710 4.656 4.170 -0.375 0.000 0.310 123 I C -0.785 175.442 176.117 0.183 0.000 1.117 123 I CA -0.774 60.627 61.300 0.167 0.000 1.003 123 I CB 1.934 40.047 38.000 0.188 0.000 1.228 123 I HN 0.634 nan 8.210 nan 0.000 0.443 124 E N 2.665 122.948 120.200 0.138 0.000 2.317 124 E HA 0.730 4.855 4.350 -0.375 0.000 0.270 124 E C -1.868 174.715 176.600 -0.028 0.000 0.885 124 E CA -0.827 55.557 56.400 -0.026 0.000 0.760 124 E CB 2.110 31.702 29.700 -0.181 0.000 1.227 124 E HN 0.727 nan 8.360 nan 0.000 0.434 125 L N 3.704 124.868 121.223 -0.098 0.000 2.346 125 L HA 0.543 4.659 4.340 -0.375 0.000 0.274 125 L C -1.007 175.798 176.870 -0.108 0.000 1.007 125 L CA -1.172 53.628 54.840 -0.066 0.000 0.818 125 L CB 1.632 43.648 42.059 -0.071 0.000 1.284 125 L HN 0.461 nan 8.230 nan 0.000 0.424 126 L N 2.757 123.924 121.223 -0.093 0.000 2.376 126 L HA 0.398 4.513 4.340 -0.375 0.000 0.275 126 L C -0.288 176.520 176.870 -0.102 0.000 0.987 126 L CA -0.113 54.652 54.840 -0.125 0.000 0.828 126 L CB 1.826 43.764 42.059 -0.201 0.000 1.249 126 L HN 0.584 nan 8.230 nan 0.000 0.409 127 E N 4.821 124.967 120.200 -0.091 0.000 2.259 127 E HA 0.141 4.266 4.350 -0.375 0.000 0.281 127 E C -0.206 176.351 176.600 -0.072 0.000 1.037 127 E CA -0.549 55.809 56.400 -0.069 0.000 0.854 127 E CB 0.753 30.419 29.700 -0.056 0.000 1.051 127 E HN 0.488 nan 8.360 nan 0.000 0.409 128 K N 0.000 120.366 120.400 -0.057 0.000 2.780 128 K HA 0.000 4.095 4.320 -0.375 0.000 0.191 128 K CA 0.000 56.257 56.287 -0.049 0.000 0.838 128 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543